3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one

C20H25F2N5O2 — CID 126898061

IUPAC3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
SMILESO=C1CCCC(CN2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)N1
InChIInChI=1S/C20H25F2N5O2/c21-18(22)12-27-13-23-17-10-15(4-5-16(17)20(27)29)26-8-6-25(7-9-26)11-14-2-1-3-19(28)24-14/h4-5,10,13-14,18H,1-3,6-9,11-12H2,(H,24,28)
InChIKeyNPWBNGGCXQSEEX-UHFFFAOYSA-N
MW405.45 g/mol
LogP1.45
Rot. Bonds5

About 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one

3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 126898061) has the molecular formula C20H25F2N5O2 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
PubChem CID126898061
Molecular FormulaC20H25F2N5O2
Molecular Weight405.45 g/mol
Exact Mass405.20
IUPAC Name3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
SMILESO=C1CCCC(CN2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)N1
InChIInChI=1S/C20H25F2N5O2/c21-18(22)12-27-13-23-17-10-15(4-5-16(17)20(27)29)26-8-6-25(7-9-26)11-14-2-1-3-19(28)24-14/h4-5,10,13-14,18H,1-3,6-9,11-12H2,(H,24,28)
InChIKeyNPWBNGGCXQSEEX-UHFFFAOYSA-N
XLogP1.45
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-cyclopentyl-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898388
3-(2,2-difluoroethyl)-7-[4-(3,4-dihydro-1H-isochromen-1-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898052
3-(2,2-difluoroethyl)-7-[4-(2-oxopyrrolidin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898190
7-[4-(3-cyclopropylpyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898211
3-(2,2-difluoroethyl)-7-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]quinazolin-4-one
CID 126898034
3-(2,2-difluoroethyl)-7-[4-[(3-methylpyrazin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898086
7-[4-(4-cyclopropyl-3-oxopyrazin-2-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898256
7-[4-(2-cyclopropylpyrimidin-4-yl)piperazin-1-yl]-3-(2,2-difluoroethyl)quinazolin-4-one
CID 126898220
3-(2,2-difluoroethyl)-7-[4-(1,2,5-oxadiazol-3-ylmethyl)piperazin-1-yl]quinazolin-4-one
CID 126898110
6-[(4-quinazolin-6-ylpiperazin-1-yl)methyl]piperidin-2-one
CID 126894338
3-(2,2-difluoroethyl)-7-[4-[(5-methyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]quinazolin-4-one
CID 126898018
6-[[4-(4-cyclobutyloxyquinazolin-6-yl)piperazin-1-yl]methyl]piperidin-2-one
CID 126895349

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?
The IUPAC name of 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one (CID 126898061) is 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one is O=C1CCCC(CN2CCN(c3ccc4c(=O)n(CC(F)F)cnc4c3)CC2)N1.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?
The InChIKey is NPWBNGGCXQSEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O2/c21-18(22)12-27-13-23-17-10-15(4-5-16(17)20(27)29)26-8-6-25(7-9-26)11-14-2-1-3-19(28)24-14/h4-5,10,13-14,18H,1-3,6-9,11-12H2,(H,24,28).
What are the key properties of 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one?
3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 405.45 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-[4-[(6-oxopiperidin-2-yl)methyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 126898061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).